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MMsINC code: MMs03430277

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CCCCOC)c1cc2c(cc1)c(ccc2)-c1cnc(nc1N)N

InChI:

InChI=1/C19H22N4O2/c1-24-9-2-3-10-25-14-7-8-15-13(11-14)5-4-6-16(15)17-12-22-19(21)23-18(17)20/h4-8,11-12H,2-3,9-10H2,1H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2325 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -5.54332	SlogP: 3.2666	Reactive groups: 0

Topological Properties
Globularity: 0.0321487	Sterimol/B1: 3.52661	Sterimol/B2: 4.11112	Sterimol/B3: 4.58216
Sterimol/B4: 7.37292	Sterimol/L: 18.576

Surface and Volume Properties
Accessible surface: 635.821	Positive charged surface: 472.63	Negative charged surface: 154.348	Volume: 328.875
Hydrophobic surface: 455.068	Hydrophilic surface: 180.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.